(3-butyl-7-methyl-2,6-dioxopurin-8-yl)methyl 2-ethylsulfonylbenzoate

C20H24N4O6S — CID 55404246

IUPAC(3-butyl-7-methyl-2,6-dioxopurin-8-yl)methyl 2-ethylsulfonylbenzoate
SMILESCCCCn1c(=O)[nH]c(=O)c2c1nc(COC(=O)c1ccccc1S(=O)(=O)CC)n2C
InChIInChI=1S/C20H24N4O6S/c1-4-6-11-24-17-16(18(25)22-20(24)27)23(3)15(21-17)12-30-19(26)13-9-7-8-10-14(13)31(28,29)5-2/h7-10H,4-6,11-12H2,1-3H3,(H,22,25,27)
InChIKeyZIACWAROLFFWFP-UHFFFAOYSA-N
MW448.50 g/mol
LogP1.37
Rot. Bonds8

About (3-butyl-7-methyl-2,6-dioxopurin-8-yl)methyl 2-ethylsulfonylbenzoate

(3-butyl-7-methyl-2,6-dioxopurin-8-yl)methyl 2-ethylsulfonylbenzoate (PubChem CID 55404246) has the molecular formula C20H24N4O6S and a molecular weight of 448.50 g/mol. Its IUPAC name is (3-butyl-7-methyl-2,6-dioxopurin-8-yl)methyl 2-ethylsulfonylbenzoate.

Molecular Properties

Compound Name(3-butyl-7-methyl-2,6-dioxopurin-8-yl)methyl 2-ethylsulfonylbenzoate
PubChem CID55404246
Molecular FormulaC20H24N4O6S
Molecular Weight448.50 g/mol
Exact Mass448.14
IUPAC Name(3-butyl-7-methyl-2,6-dioxopurin-8-yl)methyl 2-ethylsulfonylbenzoate
SMILESCCCCn1c(=O)[nH]c(=O)c2c1nc(COC(=O)c1ccccc1S(=O)(=O)CC)n2C
InChIInChI=1S/C20H24N4O6S/c1-4-6-11-24-17-16(18(25)22-20(24)27)23(3)15(21-17)12-30-19(26)13-9-7-8-10-14(13)31(28,29)5-2/h7-10H,4-6,11-12H2,1-3H3,(H,22,25,27)
InChIKeyZIACWAROLFFWFP-UHFFFAOYSA-N
XLogP1.37
TPSA133.12 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.50
LogP ≤ 51.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

(3-butyl-7-methyl-2,6-dioxopurin-8-yl)methyl 4-ethylbenzoate
CID 7503989
(3-butyl-7-methyl-2,6-dioxopurin-8-yl)methyl 4-propan-2-ylbenzoate
CID 7506476
(3-butyl-2,6-dioxo-7-propylpurin-8-yl)methyl benzoate
CID 4791325
(3-butyl-7-methyl-2,6-dioxopurin-8-yl)methyl 3,4,5-triethoxybenzoate
CID 55393783
(3-butyl-7-methyl-2,6-dioxopurin-8-yl)methyl 5-(cyclopropylsulfamoyl)-2-methylbenzoate
CID 55489624
(3-butyl-7-methyl-2,6-dioxopurin-8-yl)methyl 2,3-dihydro-1,4-dioxine-5-carboxylate
CID 7503979
(3-butyl-7-methyl-2,6-dioxopurin-8-yl)methyl 2-butyl-1,3-dioxoisoindole-5-carboxylate
CID 55399536
(3-butyl-7-methyl-2,6-dioxopurin-8-yl)methyl 4-(prop-2-enylsulfamoyl)benzoate
CID 55403102
(3-butyl-2,6-dioxo-7-propylpurin-8-yl)methyl 2-oxo-1H-quinoline-4-carboxylate
CID 5013899
(3-butyl-7-methyl-2,6-dioxopurin-8-yl)methyl 4-[(2,5-dioxopyrrolidin-1-yl)methyl]benzoate
CID 55404147
(3-butyl-7-methyl-2,6-dioxopurin-8-yl)methyl 4-(1,2,4-triazol-1-ylmethyl)benzoate
CID 55502754
(3-butyl-7-methyl-2,6-dioxopurin-8-yl)methyl (2E,4E)-hexa-2,4-dienoate
CID 7503987

Frequently Asked Questions

What is the IUPAC name of (3-butyl-7-methyl-2,6-dioxopurin-8-yl)methyl 2-ethylsulfonylbenzoate?
The IUPAC name of (3-butyl-7-methyl-2,6-dioxopurin-8-yl)methyl 2-ethylsulfonylbenzoate (CID 55404246) is (3-butyl-7-methyl-2,6-dioxopurin-8-yl)methyl 2-ethylsulfonylbenzoate.
What is the SMILES notation for (3-butyl-7-methyl-2,6-dioxopurin-8-yl)methyl 2-ethylsulfonylbenzoate?
The canonical SMILES for (3-butyl-7-methyl-2,6-dioxopurin-8-yl)methyl 2-ethylsulfonylbenzoate is CCCCn1c(=O)[nH]c(=O)c2c1nc(COC(=O)c1ccccc1S(=O)(=O)CC)n2C.
What is the InChIKey of (3-butyl-7-methyl-2,6-dioxopurin-8-yl)methyl 2-ethylsulfonylbenzoate?
The InChIKey is ZIACWAROLFFWFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N4O6S/c1-4-6-11-24-17-16(18(25)22-20(24)27)23(3)15(21-17)12-30-19(26)13-9-7-8-10-14(13)31(28,29)5-2/h7-10H,4-6,11-12H2,1-3H3,(H,22,25,27).
What are the key properties of (3-butyl-7-methyl-2,6-dioxopurin-8-yl)methyl 2-ethylsulfonylbenzoate?
(3-butyl-7-methyl-2,6-dioxopurin-8-yl)methyl 2-ethylsulfonylbenzoate has a molecular weight of 448.50 g/mol, XLogP of 1.37, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (3-butyl-7-methyl-2,6-dioxopurin-8-yl)methyl 2-ethylsulfonylbenzoate is sourced from PubChem (CID 55404246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).